Beta-Santalol Details
:
IUPAC Name
(Z)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
:Chemical Class
Sesquiterpene
:CAS Registry Number
11031-45-1
:Description
:Fragrance Type
sweet
Physical and Chemical properties
| PUBCHEM ID | 6857681 |
| Molecular Weight (g/mol) | 220.35 |
| Molecular Formula | C15H24O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | (Z)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol |
| Canonical SMILES | C=C2C1CCC(C1)C2(C)CC/C=C(C)/CO |
| PUBCHEM IUPAC INCHIKEY | OJYKYCDSGQGTRJ-GQYWAMEOSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 4 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.662 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.51141 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 11031-45-1 | NA | NA | NA | NA | NA |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 11031-45-1 | Beta-Santalol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Chandan | Santalum album essential oil | ||
| 2 | Vetiver, Khus | Dharni | Vetiver zizanoides Dharni essential oil | |
| 3 | Agarwood plant | Aquilaria sinensis essential oil |
Compound Image
2D Structure
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